(2-Chloroethyl)benzene, a molecule of significant interest in organic chemistry, possesses a unique spectroscopic signature that is crucial for its identification and characterization. NINGBO INNO PHARMCHEM CO.,LTD. utilizes comprehensive spectroscopic analysis to ensure the quality and structural integrity of this compound.

The characterization of (2-Chloroethyl)benzene begins with its vibrational fingerprint, primarily obtained through Fourier-Transform Infrared (FT-IR) spectroscopy. This technique reveals the characteristic stretching and bending vibrations of the molecule's various functional groups. For (2-Chloroethyl)benzene, expected bands include those corresponding to aromatic C-H stretching (around 3000-3250 cm⁻¹), C-C stretching within the benzene ring (around 1291-978 cm⁻¹), and the C-Cl stretching vibration (around 624 cm⁻¹). The comparison of experimental FT-IR spectra with computationally predicted frequencies, often scaled by a factor like 0.961, allows for precise vibrational assignments, confirming the presence of key structural features.

Nuclear Magnetic Resonance (NMR) spectroscopy, particularly ¹H NMR and ¹³C NMR, provides invaluable information about the hydrogen and carbon environments within the molecule. In ¹H NMR, the aromatic protons typically resonate in the range of 7.2-7.6 ppm, while the aliphatic protons of the ethyl group will appear at different chemical shifts depending on their proximity to the chlorine atom and the phenyl ring. Computational predictions of these chemical shifts, often using methods like Gauge-Independent Atomic Orbital (GIAO), are compared against experimental data. Any observed deviations are often attributed to solvent effects, highlighting the importance of consistent experimental conditions.

Further insights are gained from UV-Visible spectroscopy, which probes the electronic transitions within the molecule. (2-Chloroethyl)benzene typically exhibits absorption maxima in the ultraviolet region, often around 234 nm in various solvents, corresponding to π → π* electronic transitions. TD-DFT calculations can predict these absorption wavelengths and oscillator strengths, complementing experimental findings. This multi-spectroscopic approach provides a robust confirmation of the compound's identity and purity, a critical step in its supply by reliable entities like NINGBO INNO PHARMCHEM CO.,LTD.